################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26066 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 26066 1 2 '2D 1H-1H NOESY' . . . 26066 1 4 '2D 1H-13C HSQC' . . . 26066 1 5 '2D 1H-15N HSQC' . . . 26066 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.170 0.002 . . . . . A 1 GLY HA2 . 26066 1 2 . 1 1 1 1 GLY HA3 H 1 3.708 0.002 . . . . . A 1 GLY HA3 . 26066 1 3 . 1 1 1 1 GLY H H 1 8.328 0.000 . . . . . A 1 GLY H . 26066 1 4 . 1 1 1 1 GLY CA C 13 45.133 0.000 . . . . . A 1 GLY CA . 26066 1 5 . 1 1 1 1 GLY N N 15 107.671 0.000 . . . . . A 1 GLY N . 26066 1 6 . 1 1 2 2 ILE H H 1 7.413 0.000 . . . . . A 2 ILE H . 26066 1 7 . 1 1 2 2 ILE HA H 1 4.131 0.003 . . . . . A 2 ILE HA . 26066 1 8 . 1 1 2 2 ILE HB H 1 1.965 0.000 . . . . . A 2 ILE HB . 26066 1 9 . 1 1 2 2 ILE HG12 H 1 1.352 0.000 . . . . . A 2 ILE HG12 . 26066 1 10 . 1 1 2 2 ILE HG13 H 1 1.078 0.000 . . . . . A 2 ILE HG13 . 26066 1 11 . 1 1 2 2 ILE HG21 H 1 0.866 0.000 . . . . . A 2 ILE HG21 . 26066 1 12 . 1 1 2 2 ILE HG22 H 1 0.866 0.000 . . . . . A 2 ILE HG22 . 26066 1 13 . 1 1 2 2 ILE HG23 H 1 0.866 0.000 . . . . . A 2 ILE HG23 . 26066 1 14 . 1 1 2 2 ILE HD11 H 1 0.789 0.000 . . . . . A 2 ILE HD11 . 26066 1 15 . 1 1 2 2 ILE HD12 H 1 0.789 0.000 . . . . . A 2 ILE HD12 . 26066 1 16 . 1 1 2 2 ILE HD13 H 1 0.789 0.000 . . . . . A 2 ILE HD13 . 26066 1 17 . 1 1 2 2 ILE CA C 13 60.837 0.000 . . . . . A 2 ILE CA . 26066 1 18 . 1 1 2 2 ILE CB C 13 36.534 0.000 . . . . . A 2 ILE CB . 26066 1 19 . 1 1 2 2 ILE N N 15 121.057 0.000 . . . . . A 2 ILE N . 26066 1 20 . 1 1 3 3 CYS H H 1 8.642 0.001 . . . . . A 3 CYS H . 26066 1 21 . 1 1 3 3 CYS HA H 1 5.648 0.003 . . . . . A 3 CYS HA . 26066 1 22 . 1 1 3 3 CYS HB2 H 1 2.633 0.001 . . . . . A 3 CYS HB2 . 26066 1 23 . 1 1 3 3 CYS HB3 H 1 3.047 0.002 . . . . . A 3 CYS HB3 . 26066 1 24 . 1 1 3 3 CYS CA C 13 55.624 0.000 . . . . . A 3 CYS CA . 26066 1 25 . 1 1 3 3 CYS CB C 13 47.273 0.000 . . . . . A 3 CYS CB . 26066 1 26 . 1 1 3 3 CYS N N 15 126.411 0.000 . . . . . A 3 CYS N . 26066 1 27 . 1 1 4 4 PHE H H 1 8.979 0.000 . . . . . A 4 PHE H . 26066 1 28 . 1 1 4 4 PHE HA H 1 4.857 0.004 . . . . . A 4 PHE HA . 26066 1 29 . 1 1 4 4 PHE HB2 H 1 3.063 0.000 . . . . . A 4 PHE HB2 . 26066 1 30 . 1 1 4 4 PHE HB3 H 1 3.063 0.000 . . . . . A 4 PHE HB3 . 26066 1 31 . 1 1 4 4 PHE HD1 H 1 7.089 0.000 . . . . . A 4 PHE HD1 . 26066 1 32 . 1 1 4 4 PHE HD2 H 1 7.089 0.000 . . . . . A 4 PHE HD2 . 26066 1 33 . 1 1 4 4 PHE HE1 H 1 7.240 0.000 . . . . . A 4 PHE HE1 . 26066 1 34 . 1 1 4 4 PHE HE2 H 1 7.240 0.000 . . . . . A 4 PHE HE2 . 26066 1 35 . 1 1 4 4 PHE CA C 13 55.968 0.000 . . . . . A 4 PHE CA . 26066 1 36 . 1 1 4 4 PHE CB C 13 41.208 0.000 . . . . . A 4 PHE CB . 26066 1 37 . 1 1 4 4 PHE N N 15 121.069 0.000 . . . . . A 4 PHE N . 26066 1 38 . 1 1 5 5 LYS H H 1 8.420 0.000 . . . . . A 5 LYS H . 26066 1 39 . 1 1 5 5 LYS HA H 1 4.897 0.000 . . . . . A 5 LYS HA . 26066 1 40 . 1 1 5 5 LYS HB2 H 1 1.534 0.002 . . . . . A 5 LYS HB2 . 26066 1 41 . 1 1 5 5 LYS HB3 H 1 1.648 0.004 . . . . . A 5 LYS HB3 . 26066 1 42 . 1 1 5 5 LYS HG2 H 1 1.321 0.000 . . . . . A 5 LYS HG2 . 26066 1 43 . 1 1 5 5 LYS HG3 H 1 1.321 0.000 . . . . . A 5 LYS HG3 . 26066 1 44 . 1 1 5 5 LYS HD2 H 1 1.350 0.002 . . . . . A 5 LYS HD2 . 26066 1 45 . 1 1 5 5 LYS HD3 H 1 1.350 0.002 . . . . . A 5 LYS HD3 . 26066 1 46 . 1 1 5 5 LYS HE2 H 1 2.904 0.003 . . . . . A 5 LYS HE2 . 26066 1 47 . 1 1 5 5 LYS HE3 H 1 2.904 0.003 . . . . . A 5 LYS HE3 . 26066 1 48 . 1 1 5 5 LYS CA C 13 54.575 0.000 . . . . . A 5 LYS CA . 26066 1 49 . 1 1 5 5 LYS CB C 13 33.685 0.000 . . . . . A 5 LYS CB . 26066 1 50 . 1 1 5 5 LYS CG C 13 24.609 0.000 . . . . . A 5 LYS CG . 26066 1 51 . 1 1 5 5 LYS CD C 13 28.960 0.000 . . . . . A 5 LYS CD . 26066 1 52 . 1 1 5 5 LYS CE C 13 41.712 0.000 . . . . . A 5 LYS CE . 26066 1 53 . 1 1 5 5 LYS N N 15 119.330 0.000 . . . . . A 5 LYS N . 26066 1 54 . 1 1 6 6 ASP H H 1 8.765 0.000 . . . . . A 6 ASP H . 26066 1 55 . 1 1 6 6 ASP HA H 1 4.758 0.000 . . . . . A 6 ASP HA . 26066 1 56 . 1 1 6 6 ASP HB2 H 1 2.695 0.001 . . . . . A 6 ASP HB2 . 26066 1 57 . 1 1 6 6 ASP HB3 H 1 3.342 0.004 . . . . . A 6 ASP HB3 . 26066 1 58 . 1 1 6 6 ASP CA C 13 52.408 0.000 . . . . . A 6 ASP CA . 26066 1 59 . 1 1 6 6 ASP CB C 13 40.585 0.000 . . . . . A 6 ASP CB . 26066 1 60 . 1 1 6 6 ASP N N 15 127.302 0.000 . . . . . A 6 ASP N . 26066 1 61 . 1 1 7 7 PRO HA H 1 4.216 0.000 . . . . . A 7 PRO HA . 26066 1 62 . 1 1 7 7 PRO HB2 H 1 1.012 0.000 . . . . . A 7 PRO HB2 . 26066 1 63 . 1 1 7 7 PRO HB3 H 1 2.142 0.001 . . . . . A 7 PRO HB3 . 26066 1 64 . 1 1 7 7 PRO HG2 H 1 1.844 0.001 . . . . . A 7 PRO HG2 . 26066 1 65 . 1 1 7 7 PRO HG3 H 1 1.844 0.001 . . . . . A 7 PRO HG3 . 26066 1 66 . 1 1 7 7 PRO HD2 H 1 3.487 0.001 . . . . . A 7 PRO HD2 . 26066 1 67 . 1 1 7 7 PRO HD3 H 1 3.854 0.001 . . . . . A 7 PRO HD3 . 26066 1 68 . 1 1 7 7 PRO CA C 13 64.682 0.000 . . . . . A 7 PRO CA . 26066 1 69 . 1 1 7 7 PRO CB C 13 31.496 0.000 . . . . . A 7 PRO CB . 26066 1 70 . 1 1 7 7 PRO CG C 13 27.513 0.000 . . . . . A 7 PRO CG . 26066 1 71 . 1 1 7 7 PRO CD C 13 51.430 0.000 . . . . . A 7 PRO CD . 26066 1 72 . 1 1 8 8 PHE H H 1 7.905 0.001 . . . . . A 8 PHE H . 26066 1 73 . 1 1 8 8 PHE HA H 1 4.623 0.000 . . . . . A 8 PHE HA . 26066 1 74 . 1 1 8 8 PHE HB2 H 1 3.039 0.010 . . . . . A 8 PHE HB2 . 26066 1 75 . 1 1 8 8 PHE HB3 H 1 3.424 0.001 . . . . . A 8 PHE HB3 . 26066 1 76 . 1 1 8 8 PHE HD1 H 1 7.256 0.001 . . . . . A 8 PHE HD1 . 26066 1 77 . 1 1 8 8 PHE HD2 H 1 7.256 0.001 . . . . . A 8 PHE HD2 . 26066 1 78 . 1 1 8 8 PHE HE1 H 1 7.339 0.000 . . . . . A 8 PHE HE1 . 26066 1 79 . 1 1 8 8 PHE HE2 H 1 7.339 0.000 . . . . . A 8 PHE HE2 . 26066 1 80 . 1 1 8 8 PHE CA C 13 56.595 0.000 . . . . . A 8 PHE CA . 26066 1 81 . 1 1 8 8 PHE CB C 13 38.495 0.000 . . . . . A 8 PHE CB . 26066 1 82 . 1 1 8 8 PHE N N 15 115.531 0.000 . . . . . A 8 PHE N . 26066 1 83 . 1 1 9 9 GLY H H 1 8.126 0.002 . . . . . A 9 GLY H . 26066 1 84 . 1 1 9 9 GLY HA2 H 1 4.326 0.002 . . . . . A 9 GLY HA2 . 26066 1 85 . 1 1 9 9 GLY HA3 H 1 3.634 0.003 . . . . . A 9 GLY HA3 . 26066 1 86 . 1 1 9 9 GLY CA C 13 45.233 0.000 . . . . . A 9 GLY CA . 26066 1 87 . 1 1 9 9 GLY N N 15 108.059 0.000 . . . . . A 9 GLY N . 26066 1 88 . 1 1 10 10 SER H H 1 8.422 0.001 . . . . . A 10 SER H . 26066 1 89 . 1 1 10 10 SER HA H 1 4.581 0.000 . . . . . A 10 SER HA . 26066 1 90 . 1 1 10 10 SER HB2 H 1 3.798 0.000 . . . . . A 10 SER HB2 . 26066 1 91 . 1 1 10 10 SER HB3 H 1 3.798 0.000 . . . . . A 10 SER HB3 . 26066 1 92 . 1 1 10 10 SER CA C 13 58.095 0.000 . . . . . A 10 SER CA . 26066 1 93 . 1 1 11 11 THR H H 1 8.620 0.000 . . . . . A 11 THR H . 26066 1 94 . 1 1 11 11 THR HA H 1 4.590 0.000 . . . . . A 11 THR HA . 26066 1 95 . 1 1 11 11 THR HB H 1 3.937 0.002 . . . . . A 11 THR HB . 26066 1 96 . 1 1 11 11 THR HG21 H 1 1.029 0.004 . . . . . A 11 THR HG21 . 26066 1 97 . 1 1 11 11 THR HG22 H 1 1.029 0.004 . . . . . A 11 THR HG22 . 26066 1 98 . 1 1 11 11 THR HG23 H 1 1.029 0.004 . . . . . A 11 THR HG23 . 26066 1 99 . 1 1 11 11 THR CA C 13 62.893 0.000 . . . . . A 11 THR CA . 26066 1 100 . 1 1 11 11 THR CB C 13 69.249 0.000 . . . . . A 11 THR CB . 26066 1 101 . 1 1 11 11 THR N N 15 119.831 0.000 . . . . . A 11 THR N . 26066 1 102 . 1 1 12 12 LEU H H 1 8.771 0.000 . . . . . A 12 LEU H . 26066 1 103 . 1 1 12 12 LEU HA H 1 4.531 0.002 . . . . . A 12 LEU HA . 26066 1 104 . 1 1 12 12 LEU HB2 H 1 1.203 0.000 . . . . . A 12 LEU HB2 . 26066 1 105 . 1 1 12 12 LEU HB3 H 1 1.326 0.003 . . . . . A 12 LEU HB3 . 26066 1 106 . 1 1 12 12 LEU HG H 1 1.410 0.005 . . . . . A 12 LEU HG . 26066 1 107 . 1 1 12 12 LEU HD11 H 1 0.897 0.001 . . . . . A 12 LEU HD11 . 26066 1 108 . 1 1 12 12 LEU HD12 H 1 0.897 0.001 . . . . . A 12 LEU HD12 . 26066 1 109 . 1 1 12 12 LEU HD13 H 1 0.897 0.001 . . . . . A 12 LEU HD13 . 26066 1 110 . 1 1 12 12 LEU HD21 H 1 0.830 0.002 . . . . . A 12 LEU HD21 . 26066 1 111 . 1 1 12 12 LEU HD22 H 1 0.830 0.002 . . . . . A 12 LEU HD22 . 26066 1 112 . 1 1 12 12 LEU HD23 H 1 0.830 0.002 . . . . . A 12 LEU HD23 . 26066 1 113 . 1 1 12 12 LEU CA C 13 53.760 0.000 . . . . . A 12 LEU CA . 26066 1 114 . 1 1 12 12 LEU CB C 13 43.804 0.000 . . . . . A 12 LEU CB . 26066 1 115 . 1 1 12 12 LEU CG C 13 27.198 0.000 . . . . . A 12 LEU CG . 26066 1 116 . 1 1 12 12 LEU CD1 C 13 24.931 0.000 . . . . . A 12 LEU CD1 . 26066 1 117 . 1 1 12 12 LEU CD2 C 13 23.737 0.000 . . . . . A 12 LEU CD2 . 26066 1 118 . 1 1 12 12 LEU N N 15 130.204 0.000 . . . . . A 12 LEU N . 26066 1 119 . 1 1 13 13 CYS H H 1 8.621 0.000 . . . . . A 13 CYS H . 26066 1 120 . 1 1 13 13 CYS HA H 1 5.178 0.002 . . . . . A 13 CYS HA . 26066 1 121 . 1 1 13 13 CYS HB2 H 1 2.703 0.004 . . . . . A 13 CYS HB2 . 26066 1 122 . 1 1 13 13 CYS HB3 H 1 2.870 0.004 . . . . . A 13 CYS HB3 . 26066 1 123 . 1 1 13 13 CYS CA C 13 55.296 0.000 . . . . . A 13 CYS CA . 26066 1 124 . 1 1 13 13 CYS CB C 13 46.925 0.000 . . . . . A 13 CYS CB . 26066 1 125 . 1 1 13 13 CYS N N 15 120.436 0.000 . . . . . A 13 CYS N . 26066 1 126 . 1 1 14 14 ALA H H 1 8.455 0.000 . . . . . A 14 ALA H . 26066 1 127 . 1 1 14 14 ALA HA H 1 4.769 0.001 . . . . . A 14 ALA HA . 26066 1 128 . 1 1 14 14 ALA HB1 H 1 1.649 0.002 . . . . . A 14 ALA HB1 . 26066 1 129 . 1 1 14 14 ALA HB2 H 1 1.649 0.002 . . . . . A 14 ALA HB2 . 26066 1 130 . 1 1 14 14 ALA HB3 H 1 1.649 0.002 . . . . . A 14 ALA HB3 . 26066 1 131 . 1 1 14 14 ALA CA C 13 50.529 0.000 . . . . . A 14 ALA CA . 26066 1 132 . 1 1 14 14 ALA CB C 13 18.784 0.000 . . . . . A 14 ALA CB . 26066 1 133 . 1 1 14 14 ALA N N 15 121.212 0.000 . . . . . A 14 ALA N . 26066 1 134 . 1 1 15 15 PRO HA H 1 4.321 0.000 . . . . . A 15 PRO HA . 26066 1 135 . 1 1 15 15 PRO HB2 H 1 1.918 0.000 . . . . . A 15 PRO HB2 . 26066 1 136 . 1 1 15 15 PRO HB3 H 1 2.390 0.003 . . . . . A 15 PRO HB3 . 26066 1 137 . 1 1 15 15 PRO HG2 H 1 2.011 0.001 . . . . . A 15 PRO HG2 . 26066 1 138 . 1 1 15 15 PRO HG3 H 1 2.117 0.001 . . . . . A 15 PRO HG3 . 26066 1 139 . 1 1 15 15 PRO HD2 H 1 3.801 0.001 . . . . . A 15 PRO HD2 . 26066 1 140 . 1 1 15 15 PRO HD3 H 1 3.885 0.001 . . . . . A 15 PRO HD3 . 26066 1 141 . 1 1 15 15 PRO CA C 13 64.922 0.000 . . . . . A 15 PRO CA . 26066 1 142 . 1 1 15 15 PRO CB C 13 31.631 0.040 . . . . . A 15 PRO CB . 26066 1 143 . 1 1 15 15 PRO CG C 13 27.544 0.002 . . . . . A 15 PRO CG . 26066 1 144 . 1 1 15 15 PRO CD C 13 50.857 0.000 . . . . . A 15 PRO CD . 26066 1 145 . 1 1 16 16 ASP H H 1 7.711 0.004 . . . . . A 16 ASP H . 26066 1 146 . 1 1 16 16 ASP HA H 1 4.504 0.006 . . . . . A 16 ASP HA . 26066 1 147 . 1 1 16 16 ASP HB2 H 1 2.819 0.002 . . . . . A 16 ASP HB2 . 26066 1 148 . 1 1 16 16 ASP HB3 H 1 3.155 0.005 . . . . . A 16 ASP HB3 . 26066 1 149 . 1 1 16 16 ASP CA C 13 53.321 0.000 . . . . . A 16 ASP CA . 26066 1 150 . 1 1 16 16 ASP CB C 13 39.565 0.000 . . . . . A 16 ASP CB . 26066 1 151 . 1 1 16 16 ASP N N 15 112.595 0.000 . . . . . A 16 ASP N . 26066 1 stop_ save_